REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gjt_1_B DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.611 176.600 0.019 0.000 0.988 186 K CA 0.000 56.296 56.287 0.015 0.000 0.838 186 K CB 0.000 32.510 32.500 0.016 0.000 1.064 187 I N 1.522 122.106 120.570 0.024 0.000 2.730 187 I HA 0.425 4.594 4.170 -0.001 0.000 0.298 187 I C -2.451 173.691 176.117 0.041 0.000 1.089 187 I CA -2.163 59.155 61.300 0.030 0.000 1.041 187 I CB 2.333 40.350 38.000 0.028 0.000 1.235 187 I HN 0.410 nan 8.210 nan 0.000 0.423 188 P HA 0.056 nan 4.420 nan 0.000 0.269 188 P C 0.673 178.023 177.300 0.084 0.000 1.209 188 P CA -0.457 62.678 63.100 0.059 0.000 0.776 188 P CB 0.669 32.406 31.700 0.062 0.000 0.876 189 V N -0.781 119.182 119.914 0.082 0.000 3.141 189 V HA -0.055 4.064 4.120 -0.001 0.000 0.265 189 V C 1.114 177.318 176.094 0.183 0.000 1.126 189 V CA 1.344 63.712 62.300 0.114 0.000 1.141 189 V CB -0.804 31.068 31.823 0.081 0.000 0.743 189 V HN 0.395 nan 8.190 nan 0.000 0.492 190 E N 1.011 121.297 120.200 0.143 0.000 2.474 190 E HA 0.427 4.777 4.350 -0.001 0.000 0.195 190 E C 1.075 177.863 176.600 0.314 0.000 1.039 190 E CA 0.589 57.071 56.400 0.137 0.000 0.881 190 E CB 0.782 30.496 29.700 0.022 0.000 0.970 190 E HN 0.760 nan 8.360 nan 0.000 0.486 191 A N 1.316 124.298 122.820 0.271 0.000 2.313 191 A HA 0.209 4.528 4.320 -0.001 0.000 0.261 191 A C 0.261 177.983 177.584 0.230 0.000 1.090 191 A CA -0.119 52.053 52.037 0.225 0.000 0.807 191 A CB 0.268 19.338 19.000 0.117 0.000 1.055 191 A HN 0.218 nan 8.150 nan 0.000 0.492 192 D N -1.795 118.673 120.400 0.113 0.000 2.907 192 D HA -0.150 4.489 4.640 -0.001 0.000 0.226 192 D C -0.859 175.337 176.300 -0.174 0.000 1.141 192 D CA 1.351 55.329 54.000 -0.035 0.000 0.779 192 D CB -1.610 39.124 40.800 -0.109 0.000 1.095 192 D HN 0.369 nan 8.370 nan 0.000 0.430 193 F N 0.166 120.093 119.950 -0.038 0.000 2.522 193 F HA 0.584 5.111 4.527 -0.001 0.000 0.324 193 F C 0.408 176.117 175.800 -0.152 0.000 1.077 193 F CA -0.896 57.008 58.000 -0.159 0.000 0.944 193 F CB 1.919 40.825 39.000 -0.156 0.000 1.175 193 F HN -0.138 nan 8.300 nan 0.000 0.468 194 L N 4.590 125.750 121.223 -0.105 0.000 2.439 194 L HA 0.454 4.793 4.340 -0.001 0.000 0.270 194 L C -2.059 174.723 176.870 -0.148 0.000 0.972 194 L CA -0.596 54.241 54.840 -0.005 0.000 0.836 194 L CB 1.306 43.419 42.059 0.089 0.000 1.255 194 L HN 0.562 nan 8.230 nan 0.000 0.404 195 Y N 3.660 124.023 120.300 0.105 0.000 2.356 195 Y HA 0.614 5.163 4.550 -0.001 0.000 0.334 195 Y C 0.664 176.532 175.900 -0.053 0.000 0.958 195 Y CA -0.707 57.366 58.100 -0.045 0.000 1.196 195 Y CB 1.770 40.171 38.460 -0.099 0.000 1.137 195 Y HN 0.670 nan 8.280 nan 0.000 0.485 196 A N 4.617 127.469 122.820 0.054 0.000 2.582 196 A HA 0.501 4.820 4.320 -0.001 0.000 0.336 196 A C -1.207 176.378 177.584 0.002 0.000 1.445 196 A CA -0.485 51.638 52.037 0.142 0.000 0.997 196 A CB -0.663 18.517 19.000 0.300 0.000 1.148 196 A HN 0.710 nan 8.150 nan 0.000 0.514 197 Y N 1.224 121.483 120.300 -0.068 0.000 2.304 197 Y HA 0.212 4.761 4.550 -0.001 0.000 0.327 197 Y C 1.872 177.306 175.900 -0.777 0.000 1.209 197 Y CA 0.681 58.621 58.100 -0.267 0.000 1.299 197 Y CB 1.454 39.813 38.460 -0.168 0.000 1.249 197 Y HN 0.763 nan 8.280 nan 0.000 0.519 198 S N -0.432 114.798 115.700 -0.784 0.000 2.461 198 S HA 0.019 4.488 4.470 -0.001 0.000 0.228 198 S C 0.671 174.968 174.600 -0.504 0.000 1.005 198 S CA 0.809 58.271 58.200 -1.230 0.000 0.942 198 S CB 0.023 62.866 63.200 -0.596 0.000 0.776 198 S HN 0.672 nan 8.310 nan 0.000 0.514 199 T N 0.286 114.674 114.554 -0.276 0.000 2.864 199 T HA 0.668 5.017 4.350 -0.001 0.000 0.299 199 T C -0.802 173.806 174.700 -0.152 0.000 1.166 199 T CA -0.242 61.754 62.100 -0.174 0.000 1.007 199 T CB 1.456 70.234 68.868 -0.150 0.000 1.219 199 T HN 0.490 nan 8.240 nan 0.000 0.506 200 A N 2.796 125.522 122.820 -0.156 0.000 2.406 200 A HA 0.604 4.923 4.320 -0.001 0.000 0.243 200 A C -2.402 175.148 177.584 -0.057 0.000 1.082 200 A CA -0.939 51.011 52.037 -0.145 0.000 0.786 200 A CB -0.699 18.158 19.000 -0.239 0.000 1.029 200 A HN 0.639 nan 8.150 nan 0.000 0.495 201 P HA 0.240 nan 4.420 nan 0.000 0.264 201 P C 1.019 178.325 177.300 0.011 0.000 1.183 201 P CA 1.902 64.933 63.100 -0.115 0.000 0.763 201 P CB 0.549 32.160 31.700 -0.148 0.000 0.807 202 G N 0.847 109.594 108.800 -0.089 0.000 2.205 202 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.261 202 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.261 202 G C -0.146 174.592 174.900 -0.269 0.000 0.980 202 G CA -0.172 44.824 45.100 -0.173 0.000 0.632 202 G HN 0.440 nan 8.290 nan 0.000 0.533 203 Y N -0.601 119.575 120.300 -0.207 0.000 2.488 203 Y HA 0.683 5.232 4.550 -0.001 0.000 0.325 203 Y C 0.954 176.670 175.900 -0.306 0.000 1.204 203 Y CA -1.197 56.774 58.100 -0.215 0.000 1.229 203 Y CB 0.624 39.013 38.460 -0.118 0.000 1.274 203 Y HN 0.150 nan 8.280 nan 0.000 0.493 204 Y N 0.113 120.288 120.300 -0.208 0.000 2.357 204 Y HA 0.219 4.768 4.550 -0.001 0.000 0.340 204 Y C 0.585 176.062 175.900 -0.704 0.000 1.260 204 Y CA 0.375 58.132 58.100 -0.572 0.000 1.425 204 Y CB 0.960 38.834 38.460 -0.977 0.000 1.326 204 Y HN 0.395 nan 8.280 nan 0.000 0.580 205 S N 2.439 117.795 115.700 -0.574 0.000 2.473 205 S HA 0.425 4.894 4.470 -0.001 0.000 0.307 205 S C -1.483 172.634 174.600 -0.806 0.000 1.094 205 S CA -0.764 57.102 58.200 -0.558 0.000 1.070 205 S CB 0.341 63.363 63.200 -0.298 0.000 1.019 205 S HN 0.539 nan 8.310 nan 0.000 0.480 206 W N 3.335 124.304 121.300 -0.552 0.000 2.449 206 W HA 0.657 5.316 4.660 -0.001 0.000 0.331 206 W C 0.587 176.578 176.519 -0.880 0.000 1.119 206 W CA -0.891 55.904 57.345 -0.916 0.000 1.240 206 W CB 0.789 29.205 29.460 -1.740 0.000 1.251 206 W HN 0.529 nan 8.180 nan 0.000 0.576 207 R N 2.606 122.908 120.500 -0.330 0.000 2.621 207 R HA 0.240 4.580 4.340 -0.001 0.000 0.284 207 R C -1.025 175.256 176.300 -0.032 0.000 0.998 207 R CA -0.750 55.239 56.100 -0.184 0.000 0.895 207 R CB 1.277 31.523 30.300 -0.090 0.000 1.195 207 R HN 0.529 nan 8.270 nan 0.000 0.450 208 N N 1.961 120.721 118.700 0.099 0.000 2.414 208 N HA -0.019 4.720 4.740 -0.001 0.000 0.256 208 N C 0.626 176.209 175.510 0.120 0.000 1.029 208 N CA 0.176 53.337 53.050 0.186 0.000 0.948 208 N CB 1.720 40.397 38.487 0.316 0.000 1.102 208 N HN 0.778 nan 8.380 nan 0.000 0.496 209 S N 3.704 119.462 115.700 0.098 0.000 2.440 209 S HA -0.148 4.321 4.470 -0.001 0.000 0.240 209 S C 1.056 175.700 174.600 0.074 0.000 1.014 209 S CA 1.145 59.390 58.200 0.075 0.000 0.980 209 S CB 0.062 63.305 63.200 0.072 0.000 0.775 209 S HN 0.693 nan 8.310 nan 0.000 0.499 210 K N -0.264 120.188 120.400 0.087 0.000 2.424 210 K HA 0.213 4.533 4.320 -0.001 0.000 0.198 210 K C 0.729 177.379 176.600 0.084 0.000 1.190 210 K CA 0.523 56.855 56.287 0.076 0.000 0.935 210 K CB 0.293 32.834 32.500 0.068 0.000 1.087 210 K HN 0.176 nan 8.250 nan 0.000 0.524 211 D N 0.357 120.827 120.400 0.115 0.000 2.360 211 D HA 0.122 4.762 4.640 -0.001 0.000 0.210 211 D C 0.750 177.130 176.300 0.133 0.000 1.047 211 D CA 0.733 54.810 54.000 0.129 0.000 0.854 211 D CB 0.860 41.763 40.800 0.172 0.000 0.936 211 D HN 0.309 nan 8.370 nan 0.000 0.514 212 G N 0.782 109.656 108.800 0.124 0.000 2.655 212 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.680 212 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.680 212 G C -0.063 174.911 174.900 0.123 0.000 1.302 212 G CA -0.347 44.813 45.100 0.101 0.000 0.872 212 G HN 0.352 nan 8.290 nan 0.000 0.540 213 S N -0.211 115.536 115.700 0.079 0.000 2.562 213 S HA 0.297 4.766 4.470 -0.001 0.000 0.281 213 S C 1.292 175.966 174.600 0.122 0.000 1.333 213 S CA 0.722 58.952 58.200 0.050 0.000 1.052 213 S CB 0.643 63.867 63.200 0.040 0.000 0.884 213 S HN 0.892 nan 8.310 nan 0.000 0.506 214 W N 1.949 123.137 121.300 -0.188 0.000 2.318 214 W HA -0.126 4.533 4.660 -0.001 0.000 0.313 214 W C 1.984 178.329 176.519 -0.289 0.000 1.221 214 W CA 0.342 57.320 57.345 -0.611 0.000 1.266 214 W CB -1.629 27.291 29.460 -0.899 0.000 1.150 214 W HN 0.885 nan 8.180 nan 0.000 0.496 215 F N 0.964 120.925 119.950 0.018 0.000 2.051 215 F HA -0.223 4.303 4.527 -0.001 0.000 0.296 215 F C 2.175 178.003 175.800 0.046 0.000 1.122 215 F CA 1.574 59.594 58.000 0.035 0.000 1.201 215 F CB -0.883 38.135 39.000 0.031 0.000 0.978 215 F HN -0.326 nan 8.300 nan 0.000 0.472 216 I N 0.519 121.067 120.570 -0.035 0.000 2.264 216 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 216 I C 2.305 178.368 176.117 -0.090 0.000 1.111 216 I CA 1.375 62.591 61.300 -0.140 0.000 1.382 216 I CB -1.679 36.313 38.000 -0.013 0.000 1.060 216 I HN 0.370 nan 8.210 nan 0.000 0.418 217 Q N 0.286 120.090 119.800 0.007 0.000 2.050 217 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 217 Q C 2.449 178.483 176.000 0.057 0.000 0.980 217 Q CA 2.058 57.899 55.803 0.063 0.000 0.840 217 Q CB -0.159 28.680 28.738 0.167 0.000 0.898 217 Q HN 0.436 nan 8.270 nan 0.000 0.424 218 S N 1.064 116.801 115.700 0.062 0.000 2.368 218 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 218 S C 1.846 176.440 174.600 -0.010 0.000 1.029 218 S CA 0.855 59.107 58.200 0.086 0.000 0.988 218 S CB -0.306 62.986 63.200 0.154 0.000 0.838 218 S HN 0.231 nan 8.310 nan 0.000 0.462 219 L N 1.972 123.093 121.223 -0.169 0.000 1.989 219 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 219 L C 2.287 179.106 176.870 -0.084 0.000 1.071 219 L CA 1.754 56.473 54.840 -0.202 0.000 0.749 219 L CB -1.195 40.584 42.059 -0.467 0.000 0.890 219 L HN 0.347 nan 8.230 nan 0.000 0.431 220 C N -0.272 118.973 119.300 -0.090 0.000 2.413 220 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 220 C C 2.995 177.971 174.990 -0.024 0.000 1.265 220 C CA 0.658 59.640 59.018 -0.060 0.000 1.752 220 C CB -1.827 25.882 27.740 -0.052 0.000 1.998 220 C HN 0.740 nan 8.230 nan 0.000 0.489 221 A N 0.080 122.901 122.820 0.002 0.000 1.898 221 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 221 A C 2.188 179.793 177.584 0.035 0.000 1.181 221 A CA 1.599 53.646 52.037 0.017 0.000 0.620 221 A CB -0.424 18.600 19.000 0.041 0.000 0.819 221 A HN 0.480 nan 8.150 nan 0.000 0.442 222 M N -0.556 119.096 119.600 0.087 0.000 2.175 222 M HA 0.017 4.496 4.480 -0.001 0.000 0.264 222 M C 2.153 178.567 176.300 0.191 0.000 1.063 222 M CA 1.092 56.510 55.300 0.197 0.000 1.119 222 M CB -1.322 31.416 32.600 0.230 0.000 1.377 222 M HN 0.377 nan 8.290 nan 0.000 0.415 223 L N 0.009 121.295 121.223 0.105 0.000 2.046 223 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 223 L C 2.642 179.528 176.870 0.027 0.000 1.077 223 L CA 1.367 56.246 54.840 0.064 0.000 0.747 223 L CB -0.614 41.404 42.059 -0.069 0.000 0.896 223 L HN 0.312 nan 8.230 nan 0.000 0.432 224 K N -0.037 120.357 120.400 -0.009 0.000 2.057 224 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 224 K C 2.169 178.744 176.600 -0.043 0.000 1.049 224 K CA 1.697 57.971 56.287 -0.022 0.000 0.931 224 K CB -0.039 32.442 32.500 -0.031 0.000 0.714 224 K HN 0.275 nan 8.250 nan 0.000 0.440 225 Q N -1.220 118.510 119.800 -0.116 0.000 2.269 225 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 225 Q C 0.469 176.184 176.000 -0.474 0.000 0.946 225 Q CA 1.041 56.638 55.803 -0.343 0.000 0.877 225 Q CB 0.322 28.732 28.738 -0.546 0.000 0.963 225 Q HN 0.426 nan 8.270 nan 0.000 0.472 226 Y N -2.296 118.068 120.300 0.107 0.000 2.499 226 Y HA 0.415 4.965 4.550 -0.001 0.000 0.253 226 Y C 1.636 177.650 175.900 0.190 0.000 1.105 226 Y CA 0.034 58.219 58.100 0.142 0.000 1.240 226 Y CB 0.143 38.689 38.460 0.142 0.000 1.289 226 Y HN 0.129 nan 8.280 nan 0.000 0.534 227 A N 0.679 123.678 122.820 0.299 0.000 2.139 227 A HA -0.211 4.108 4.320 -0.001 0.000 0.221 227 A C 1.389 179.194 177.584 0.368 0.000 1.159 227 A CA 2.201 54.416 52.037 0.296 0.000 0.662 227 A CB -0.581 18.478 19.000 0.098 0.000 0.796 227 A HN 0.476 nan 8.150 nan 0.000 0.463 228 D N -2.390 118.239 120.400 0.382 0.000 2.424 228 D HA 0.132 4.771 4.640 -0.001 0.000 0.220 228 D C 0.755 177.229 176.300 0.291 0.000 1.150 228 D CA 0.274 54.528 54.000 0.423 0.000 0.831 228 D CB 0.146 41.145 40.800 0.331 0.000 0.981 228 D HN 0.499 nan 8.370 nan 0.000 0.500 229 K N -0.441 120.147 120.400 0.314 0.000 2.611 229 K HA 0.216 4.535 4.320 -0.001 0.000 0.209 229 K C -0.258 176.524 176.600 0.303 0.000 1.658 229 K CA -0.106 56.344 56.287 0.272 0.000 1.080 229 K CB 1.032 33.688 32.500 0.259 0.000 1.430 229 K HN 0.007 nan 8.250 nan 0.000 0.596 230 L N 1.799 123.225 121.223 0.338 0.000 2.322 230 L HA 0.415 4.754 4.340 -0.001 0.000 0.269 230 L C -0.029 176.982 176.870 0.234 0.000 1.012 230 L CA -0.975 54.039 54.840 0.289 0.000 0.815 230 L CB 1.647 43.829 42.059 0.205 0.000 1.295 230 L HN 0.068 nan 8.230 nan 0.000 0.438 231 E N 0.569 120.789 120.200 0.033 0.000 2.373 231 E HA -0.013 4.336 4.350 -0.001 0.000 0.263 231 E C 0.398 176.913 176.600 -0.142 0.000 1.073 231 E CA -0.197 55.931 56.400 -0.453 0.000 0.894 231 E CB 0.957 30.248 29.700 -0.683 0.000 1.008 231 E HN 0.432 nan 8.360 nan 0.000 0.420 232 F N 3.449 123.173 119.950 -0.376 0.000 2.120 232 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 232 F C 1.923 177.691 175.800 -0.054 0.000 1.095 232 F CA 1.426 59.344 58.000 -0.138 0.000 1.249 232 F CB -0.103 38.779 39.000 -0.197 0.000 0.995 232 F HN 0.451 nan 8.300 nan 0.000 0.480 233 M N -0.873 118.631 119.600 -0.160 0.000 2.213 233 M HA -0.205 4.274 4.480 -0.001 0.000 0.263 233 M C 2.235 178.535 176.300 0.001 0.000 1.062 233 M CA 1.598 56.801 55.300 -0.162 0.000 1.105 233 M CB -1.810 30.721 32.600 -0.114 0.000 1.385 233 M HN 0.342 nan 8.290 nan 0.000 0.417 234 H N -0.879 118.143 119.070 -0.081 0.000 2.462 234 H HA 0.067 4.622 4.556 -0.002 0.000 0.292 234 H C 2.200 177.486 175.328 -0.070 0.000 1.049 234 H CA 0.573 56.580 56.048 -0.068 0.000 1.334 234 H CB 0.391 30.121 29.762 -0.053 0.000 1.404 234 H HN 0.278 nan 8.280 nan 0.000 0.544 235 I N 0.743 121.381 120.570 0.114 0.000 2.163 235 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 235 I C 2.051 178.201 176.117 0.054 0.000 1.081 235 I CA 0.999 62.377 61.300 0.130 0.000 1.353 235 I CB -0.117 38.081 38.000 0.330 0.000 1.054 235 I HN 0.235 nan 8.210 nan 0.000 0.407 236 L N 0.162 121.338 121.223 -0.079 0.000 2.191 236 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 236 L C 2.517 179.386 176.870 -0.001 0.000 1.103 236 L CA 1.301 56.082 54.840 -0.098 0.000 0.769 236 L CB -0.845 41.036 42.059 -0.298 0.000 0.908 236 L HN 0.305 nan 8.230 nan 0.000 0.438 237 T N -1.103 113.448 114.554 -0.004 0.000 2.821 237 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 237 T C 2.024 176.735 174.700 0.017 0.000 1.046 237 T CA 0.734 62.839 62.100 0.008 0.000 1.139 237 T CB -0.075 68.787 68.868 -0.010 0.000 0.871 237 T HN 0.231 nan 8.240 nan 0.000 0.454 238 R N 0.924 121.428 120.500 0.007 0.000 2.096 238 R HA -0.010 4.329 4.340 -0.001 0.000 0.235 238 R C 2.474 178.826 176.300 0.086 0.000 1.127 238 R CA 0.794 56.910 56.100 0.025 0.000 0.968 238 R CB -1.310 28.999 30.300 0.015 0.000 0.861 238 R HN 0.331 nan 8.270 nan 0.000 0.440 239 V N 2.076 122.050 119.914 0.100 0.000 2.407 239 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 239 V C 1.850 178.049 176.094 0.174 0.000 1.055 239 V CA 1.727 64.108 62.300 0.135 0.000 1.049 239 V CB -0.584 31.310 31.823 0.119 0.000 0.662 239 V HN 0.252 nan 8.190 nan 0.000 0.455 240 N N 0.227 119.012 118.700 0.142 0.000 2.084 240 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 240 N C 1.969 177.547 175.510 0.113 0.000 1.030 240 N CA 1.475 54.604 53.050 0.131 0.000 0.849 240 N CB -0.404 38.132 38.487 0.081 0.000 1.012 240 N HN 0.421 nan 8.380 nan 0.000 0.423 241 R N 1.053 121.604 120.500 0.085 0.000 2.075 241 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 241 R C 2.046 178.402 176.300 0.094 0.000 1.126 241 R CA 1.326 57.467 56.100 0.069 0.000 0.963 241 R CB -0.011 30.312 30.300 0.039 0.000 0.858 241 R HN 0.128 nan 8.270 nan 0.000 0.435 242 K N -0.138 120.336 120.400 0.124 0.000 2.002 242 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 242 K C 1.860 178.617 176.600 0.262 0.000 1.048 242 K CA 1.722 58.101 56.287 0.155 0.000 0.930 242 K CB -0.031 32.577 32.500 0.180 0.000 0.714 242 K HN 0.053 nan 8.250 nan 0.000 0.438 243 V N 1.273 121.375 119.914 0.313 0.000 2.287 243 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 243 V C 2.417 178.690 176.094 0.299 0.000 1.053 243 V CA 2.088 64.615 62.300 0.380 0.000 1.027 243 V CB -0.739 31.266 31.823 0.304 0.000 0.646 243 V HN 0.520 nan 8.190 nan 0.000 0.447 244 A N 0.363 123.300 122.820 0.195 0.000 1.969 244 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 244 A C 2.400 180.033 177.584 0.083 0.000 1.169 244 A CA 2.340 54.457 52.037 0.134 0.000 0.635 244 A CB -0.607 18.447 19.000 0.090 0.000 0.810 244 A HN 0.651 nan 8.150 nan 0.000 0.445 245 T N -3.394 111.194 114.554 0.058 0.000 3.034 245 T HA 0.134 4.483 4.350 -0.001 0.000 0.248 245 T C 1.300 175.958 174.700 -0.071 0.000 1.040 245 T CA 0.806 62.905 62.100 -0.001 0.000 1.107 245 T CB -0.094 68.770 68.868 -0.005 0.000 0.932 245 T HN 0.532 nan 8.240 nan 0.000 0.474 246 E N -0.024 120.108 120.200 -0.113 0.000 2.474 246 E HA 0.269 4.618 4.350 -0.001 0.000 0.194 246 E C -0.819 175.397 176.600 -0.639 0.000 1.041 246 E CA -0.037 56.155 56.400 -0.347 0.000 0.874 246 E CB 0.215 29.658 29.700 -0.428 0.000 0.914 246 E HN 0.463 nan 8.360 nan 0.000 0.498 247 F N 1.003 120.716 119.950 -0.395 0.000 2.520 247 F HA 0.409 4.936 4.527 -0.001 0.000 0.322 247 F C -0.034 175.358 175.800 -0.680 0.000 1.103 247 F CA -0.817 56.696 58.000 -0.811 0.000 0.926 247 F CB 2.045 40.191 39.000 -1.423 0.000 1.154 247 F HN -0.255 nan 8.300 nan 0.000 0.453 248 E N 1.276 121.211 120.200 -0.442 0.000 2.321 248 E HA 0.354 4.703 4.350 -0.001 0.000 0.281 248 E C -1.259 175.354 176.600 0.021 0.000 0.910 248 E CA -0.595 55.724 56.400 -0.136 0.000 0.770 248 E CB 1.693 31.334 29.700 -0.099 0.000 1.225 248 E HN 0.638 nan 8.360 nan 0.000 0.417 249 S N 2.930 118.720 115.700 0.150 0.000 2.593 249 S HA 0.457 4.926 4.470 -0.001 0.000 0.269 249 S C -0.390 174.230 174.600 0.033 0.000 1.334 249 S CA -0.545 57.702 58.200 0.077 0.000 1.015 249 S CB 0.634 63.530 63.200 -0.507 0.000 0.912 249 S HN 0.431 nan 8.310 nan 0.000 0.541 250 F N 1.280 121.227 119.950 -0.004 0.000 2.536 250 F HA 0.646 5.172 4.527 -0.001 0.000 0.322 250 F C -0.426 175.389 175.800 0.024 0.000 1.144 250 F CA -0.132 57.948 58.000 0.133 0.000 0.924 250 F CB 1.815 40.853 39.000 0.062 0.000 1.181 250 F HN 0.863 nan 8.300 nan 0.000 0.438 251 S N 4.667 120.077 115.700 -0.483 0.000 2.537 251 S HA 0.435 4.904 4.470 -0.001 0.000 0.270 251 S C -0.227 173.986 174.600 -0.645 0.000 1.142 251 S CA -0.551 57.348 58.200 -0.502 0.000 0.870 251 S CB 0.674 63.807 63.200 -0.112 0.000 1.112 251 S HN 0.478 nan 8.310 nan 0.000 0.466 252 F N 1.437 121.218 119.950 -0.281 0.000 2.748 252 F HA 0.278 4.805 4.527 -0.001 0.000 0.299 252 F C 1.244 176.925 175.800 -0.198 0.000 1.154 252 F CA 0.011 57.860 58.000 -0.252 0.000 1.446 252 F CB -0.019 38.913 39.000 -0.113 0.000 1.112 252 F HN 0.487 nan 8.300 nan 0.000 0.584 253 D N 0.153 120.524 120.400 -0.048 0.000 2.443 253 D HA 0.388 5.027 4.640 -0.001 0.000 0.221 253 D C 1.272 177.505 176.300 -0.113 0.000 1.097 253 D CA 0.062 53.997 54.000 -0.108 0.000 0.865 253 D CB 1.392 42.069 40.800 -0.205 0.000 1.034 253 D HN 0.079 nan 8.370 nan 0.000 0.511 254 A N 3.202 125.972 122.820 -0.082 0.000 1.971 254 A HA -0.261 4.058 4.320 -0.001 0.000 0.222 254 A C 2.051 179.640 177.584 0.007 0.000 1.182 254 A CA 2.248 54.277 52.037 -0.014 0.000 0.649 254 A CB -0.695 18.296 19.000 -0.015 0.000 0.818 254 A HN 0.625 nan 8.150 nan 0.000 0.458 255 T N -0.784 113.713 114.554 -0.096 0.000 2.699 255 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 255 T C 1.016 175.815 174.700 0.164 0.000 1.036 255 T CA 1.643 63.697 62.100 -0.077 0.000 1.147 255 T CB -0.358 68.306 68.868 -0.341 0.000 0.862 255 T HN 0.457 nan 8.240 nan 0.000 0.446 256 F N -0.139 119.820 119.950 0.015 0.000 2.664 256 F HA 0.360 4.886 4.527 -0.002 0.000 0.303 256 F C 0.757 176.413 175.800 -0.239 0.000 1.092 256 F CA -1.487 56.468 58.000 -0.075 0.000 1.305 256 F CB -0.887 38.081 39.000 -0.054 0.000 1.054 256 F HN 0.183 nan 8.300 nan 0.000 0.565 257 H N 0.508 119.544 119.070 -0.057 0.000 2.525 257 H HA 0.557 5.112 4.556 -0.001 0.000 0.339 257 H C 0.742 176.015 175.328 -0.092 0.000 1.109 257 H CA -0.307 55.649 56.048 -0.153 0.000 1.352 257 H CB 1.125 30.766 29.762 -0.202 0.000 1.461 257 H HN 0.173 nan 8.280 nan 0.000 0.533 258 A N 3.214 125.497 122.820 -0.896 0.000 2.739 258 A HA -0.178 4.141 4.320 -0.001 0.000 0.296 258 A C -0.217 177.241 177.584 -0.210 0.000 1.488 258 A CA 0.816 52.520 52.037 -0.555 0.000 0.746 258 A CB -1.949 16.738 19.000 -0.522 0.000 1.047 258 A HN 0.526 nan 8.150 nan 0.000 0.477 259 K N 0.037 120.322 120.400 -0.191 0.000 2.166 259 K HA 0.725 5.044 4.320 -0.001 0.000 0.245 259 K C 0.291 176.961 176.600 0.117 0.000 0.967 259 K CA -0.488 55.788 56.287 -0.019 0.000 0.863 259 K CB 1.082 33.558 32.500 -0.040 0.000 1.107 259 K HN 0.405 nan 8.250 nan 0.000 0.436 260 K N 1.057 121.623 120.400 0.276 0.000 2.313 260 K HA 0.423 4.742 4.320 -0.001 0.000 0.235 260 K C -0.725 176.163 176.600 0.479 0.000 1.035 260 K CA -0.764 55.727 56.287 0.340 0.000 0.868 260 K CB 1.910 34.521 32.500 0.186 0.000 1.232 260 K HN 0.567 nan 8.250 nan 0.000 0.459 261 Q N 0.788 120.848 119.800 0.433 0.000 2.353 261 Q HA 0.498 4.837 4.340 -0.001 0.000 0.275 261 Q C -1.895 174.221 176.000 0.194 0.000 1.029 261 Q CA -0.710 55.296 55.803 0.338 0.000 0.848 261 Q CB 2.018 31.075 28.738 0.532 0.000 1.390 261 Q HN 0.493 nan 8.270 nan 0.000 0.401 262 I N 4.604 125.204 120.570 0.051 0.000 2.478 262 I HA 0.527 4.696 4.170 -0.001 0.000 0.287 262 I C -2.712 173.391 176.117 -0.023 0.000 1.042 262 I CA -2.208 59.106 61.300 0.024 0.000 1.067 262 I CB 2.086 40.066 38.000 -0.033 0.000 1.233 262 I HN 0.510 nan 8.210 nan 0.000 0.431 263 P HA 0.218 nan 4.420 nan 0.000 0.274 263 P C -1.353 175.914 177.300 -0.056 0.000 1.256 263 P CA -0.455 62.595 63.100 -0.084 0.000 0.795 263 P CB 0.557 32.269 31.700 0.020 0.000 1.038 264 C N 2.627 121.891 119.300 -0.061 0.000 2.346 264 C HA 0.555 5.014 4.460 -0.001 0.000 0.326 264 C C -0.511 174.545 174.990 0.109 0.000 1.224 264 C CA -0.619 58.399 59.018 -0.000 0.000 1.408 264 C CB -1.396 26.299 27.740 -0.075 0.000 2.089 264 C HN 0.392 nan 8.230 nan 0.000 0.456 265 I N 6.707 127.329 120.570 0.086 0.000 2.297 265 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 265 I C -0.267 175.929 176.117 0.131 0.000 1.033 265 I CA -0.181 61.183 61.300 0.107 0.000 1.253 265 I CB 1.186 39.208 38.000 0.036 0.000 1.396 265 I HN 0.311 nan 8.210 nan 0.000 0.476 266 V N 5.399 125.450 119.914 0.229 0.000 2.313 266 V HA 0.259 4.378 4.120 -0.001 0.000 0.278 266 V C 0.102 176.359 176.094 0.271 0.000 1.017 266 V CA -0.276 62.169 62.300 0.241 0.000 0.823 266 V CB 1.266 33.286 31.823 0.328 0.000 1.010 266 V HN 0.774 nan 8.190 nan 0.000 0.443 267 S N 5.150 120.954 115.700 0.173 0.000 2.498 267 S HA 0.668 5.137 4.470 -0.001 0.000 0.317 267 S C -0.051 174.638 174.600 0.149 0.000 1.090 267 S CA -0.594 57.700 58.200 0.157 0.000 1.089 267 S CB 1.149 64.397 63.200 0.080 0.000 0.997 267 S HN 0.640 nan 8.310 nan 0.000 0.470 268 M N 5.140 124.854 119.600 0.190 0.000 2.771 268 M HA 0.424 4.903 4.480 -0.001 0.000 0.341 268 M C -0.701 175.679 176.300 0.133 0.000 1.226 268 M CA 0.156 55.561 55.300 0.175 0.000 0.955 268 M CB 0.292 33.047 32.600 0.260 0.000 1.318 268 M HN 0.478 nan 8.290 nan 0.000 0.514 269 L N -0.385 120.890 121.223 0.088 0.000 2.418 269 L HA 0.371 4.710 4.340 -0.001 0.000 0.265 269 L C 1.341 178.228 176.870 0.029 0.000 1.143 269 L CA -0.197 54.669 54.840 0.043 0.000 0.809 269 L CB 1.084 43.153 42.059 0.016 0.000 1.124 269 L HN 0.371 nan 8.230 nan 0.000 0.456 270 T N -2.704 111.857 114.554 0.013 0.000 3.054 270 T HA 0.285 4.634 4.350 -0.001 0.000 0.255 270 T C 0.369 175.068 174.700 -0.002 0.000 1.035 270 T CA -0.172 61.934 62.100 0.011 0.000 0.941 270 T CB 0.225 69.101 68.868 0.014 0.000 1.026 270 T HN 0.499 nan 8.240 nan 0.000 0.533 271 K N 0.530 120.920 120.400 -0.016 0.000 2.522 271 K HA 0.482 4.801 4.320 -0.001 0.000 0.275 271 K C -1.203 175.364 176.600 -0.055 0.000 1.006 271 K CA -0.899 55.374 56.287 -0.023 0.000 0.890 271 K CB 2.095 34.585 32.500 -0.018 0.000 1.475 271 K HN 0.090 nan 8.250 nan 0.000 0.441 272 E N 0.976 121.141 120.200 -0.059 0.000 2.366 272 E HA 0.197 4.546 4.350 -0.001 0.000 0.266 272 E C -1.078 175.378 176.600 -0.240 0.000 1.051 272 E CA -0.517 55.786 56.400 -0.160 0.000 0.884 272 E CB 0.769 30.410 29.700 -0.098 0.000 1.006 272 E HN 0.133 nan 8.360 nan 0.000 0.417 273 L N 3.909 124.873 121.223 -0.431 0.000 2.325 273 L HA 0.376 4.715 4.340 -0.001 0.000 0.281 273 L C -1.857 174.524 176.870 -0.816 0.000 1.004 273 L CA -0.477 54.069 54.840 -0.490 0.000 0.823 273 L CB 0.552 42.371 42.059 -0.399 0.000 1.236 273 L HN 0.405 nan 8.230 nan 0.000 0.415 274 Y N 4.721 124.791 120.300 -0.384 0.000 2.409 274 Y HA 0.408 4.957 4.550 -0.001 0.000 0.343 274 Y C -0.068 175.583 175.900 -0.416 0.000 0.973 274 Y CA -0.394 57.519 58.100 -0.312 0.000 1.064 274 Y CB 1.545 39.943 38.460 -0.103 0.000 1.207 274 Y HN 0.482 nan 8.280 nan 0.000 0.452 275 F N 1.960 121.914 119.950 0.007 0.000 2.663 275 F HA 0.312 4.838 4.527 -0.002 0.000 0.299 275 F C -0.372 175.279 175.800 -0.248 0.000 1.143 275 F CA -0.520 57.361 58.000 -0.199 0.000 1.387 275 F CB -0.478 38.306 39.000 -0.361 0.000 1.019 275 F HN 0.429 nan 8.300 nan 0.000 0.523 276 Y N 0.000 120.409 120.300 0.181 0.000 2.660 276 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 276 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 276 Y CB 0.000 38.529 38.460 0.115 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758